25163648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 17 16 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 23 23 24 24 25 25 25 26 27 28 28 28 29 29 30 30 31 26 4 5 8 16 27 21 28 22 10 11 22 23 25 12 32 33 13 34 35 14 36 37 15 38 39 15 40 41 42 43 17 18 19 44 20 45 21 22 21 46 24 47 48 26 27 49 50 51 29 30 52 53 54 31 55 31 56 57 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 2.866 8.0622 4.5981 7.0622 9.0622 8.0622 6.3301 8.0622 5.4641 7.1612 8.9632 6.9387 9.1857 7.5622 8.5622 8.0622 7.1962 8.9282 7.1962 8.9282 8.0622 6.3301 4.5981 3.732 5.4641 2.866 3.732 8.9282 2 2.866 2 6.5412 7.0232 9.1011 9.5832 6.5521 6.3801 9.7443 9.5722 7.7001 7.0036 9.1208 8.4242 6.6592 9.4651 9.4651 4.1996 4.9966 6.0841 5.4641 4.8441 8.6182 9.4651 9.2382 1.4631 2.866 1.4631 -3.3453 0.6547 -0.3453 0.6547 0.6547 -3.3453 -3.3453 1.6547 -1.8453 2.0886 2.0886 3.0635 3.0635 3.8453 3.8453 -0.3453 -0.8453 -0.8453 -1.8453 -1.8453 -2.3453 -2.3453 -2.3453 -1.8453 -0.8453 -2.3453 -0.8453 -3.8453 -1.8453 -0.3453 -0.8453 2.0886 1.4841 1.4841 2.0886 3.5482 2.7945 2.7945 3.5482 4.4498 4.1143 4.1143 4.4498 -0.5353 -0.5353 -2.1553 -2.8203 -2.8203 -0.8453 -0.2253 -0.8453 -4.3823 -4.1553 -3.3084 -2.1553 0.2747 -0.5353 8 8 8 8 8 8 8 8 8 8 8 8 16 16 17 18 19 20 24 24 26 27 29 30 17 18 19 20 21 21 26 27 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 696 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3900440000000000000000000000000000000000306000000580000000014000001F06004000000C06C1D82E320783000402880221521070C208102425000888190E0EC80C263685B71B84316866E61188A98798C8208E00800080000900000100010000120000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(azepan-1-ylsulfonyl)-N-[(2-chloro-6-fluoro-phenyl)methyl]-2-methoxy-N-methyl-benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(1-azepanylsulfonyl)-N-[(2-chloro-6-fluorophenyl)methyl]-2-methoxy-N-methylbenzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(azepan-1-ylsulfonyl)-<I>N</I>-[(2-chloro-6-fluorophenyl)methyl]-2-methoxy-<I>N</I>-methylbenzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(azepan-1-ylsulfonyl)-N-[(2-chloro-6-fluorophenyl)methyl]-2-methoxy-N-methylbenzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(azepan-1-ylsulfonyl)-N-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-2-methoxy-N-methyl-benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(azepan-1-ylsulfonyl)-N-(2-chloro-6-fluoro-benzyl)-2-methoxy-N-methyl-benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H26ClFN2O4S/c1-25(15-18-19(23)8-7-9-20(18)24)22(27)17-14-16(10-11-21(17)30-2)31(28,29)26-12-5-3-4-6-13-26/h7-11,14H,3-6,12-13,15H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LCOGYSWUQMXIPQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.1285843 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H26ClFN2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(CC1=C(C=CC=C1Cl)F)C(=O)C2=C(C=CC(=C2)S(=O)(=O)N3CCCCCC3)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(CC1=C(C=CC=C1Cl)F)C(=O)C2=C(C=CC(=C2)S(=O)(=O)N3CCCCCC3)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 75.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.1285843 31 0 0 0 0 0 0 0 1 -1